N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 467236
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(CC(=O)N(Cc2ncccc2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)C(C)C
• InChI: InChI=1S/C16H24N4O2/c1-12(2)20-9-8-18-16(22)14(20)10-15(21)19(3)11-13-6-4-5-7-17-13/h4-7,12,14H,8-11H2,1-3H3,(H,18,22)
• InChIKey: IFMLJJLRVIZADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.02725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7123171
• LogD (pH = 7.4): -0.31335968
• Log P: -0.15762131
• 摩尔折射率: 84.0684 cm^3
• 极化性: 32.904842 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: 0.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4